Compound Detail
CHEMBL3941980
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Basic Information
| ChEMBL ID | CHEMBL3941980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDQATEGLIWXWAG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
395.8
MW (Da)
4.30
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 120.0 | nM | 6.92 | Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide f... | 27933810 |
| Adenosine receptor A3 | Ki | = | 120.0 | nM | 6.92 | Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor exp... | 30568760 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 4000.0 | nM | 5.4 | Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes ... | 27933810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933810 | 10.1021/acs.jmedchem.6b01183 | 5-hydroxytryptamine receptor 2A | 2 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | 5-hydroxytryptamine receptor 2B | 2 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A1 | 1 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | 5-hydroxytryptamine receptor 1A | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A2a | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A3 | 1 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | 5-hydroxytryptamine receptor 5A | 1 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | Transmembrane domain-containing protein TMIGD3 | 1 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | Adenosine receptor A2a | 1 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | Adenosine receptor A1 | 1 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | 5-hydroxytryptamine receptor 2C | 1 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | 5-hydroxytryptamine receptor 3A | 1 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | 5-hydroxytryptamine receptor 7 | 1 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | 5-hydroxytryptamine receptor 6 | 1 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | 5-hydroxytryptamine receptor 4 | 1 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | 5-hydroxytryptamine receptor 1E | 1 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | 5-hydroxytryptamine receptor 1B | 1 |
| 27933810 | 10.1021/acs.jmedchem.6b01183 | 5-hydroxytryptamine receptor 1D | 1 |
Data from ChEMBL 36 via Core Engine